(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol

C39H48F6N4O3 — CID 71656881

IUPAC(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol
SMILESCC(C)(O)CCOc1cnc(N2CCC(c3nc4c(c(C5CCC(F)(F)CC5)c3[C@@H](F)c3ccc(C(F)(F)F)cc3)[C@@H](O)CC(C)(C)C4)CC2)nc1
InChIInChI=1S/C39H48F6N4O3/c1-36(2)19-28-31(29(50)20-36)30(23-9-13-38(41,42)14-10-23)32(33(40)24-5-7-26(8-6-24)39(43,44)45)34(48-28)25-11-16-49(17-12-25)35-46-21-27(22-47-35)52-18-15-37(3,4)51/h5-8,21-23,25,29,33,50-51H,9-20H2,1-4H3/t29-,33-/m0/s1
InChIKeyXVUDQBUEUFZZQH-ZQAZVOLISA-N
MW734.83 g/mol
LogP9.17
Rot. Bonds9

About (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol

(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol (PubChem CID 71656881) has the molecular formula C39H48F6N4O3 and a molecular weight of 734.83 g/mol. Its IUPAC name is (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol.

Molecular Properties

Compound Name(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol
PubChem CID71656881
Molecular FormulaC39H48F6N4O3
Molecular Weight734.83 g/mol
Exact Mass734.36
IUPAC Name(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol
SMILESCC(C)(O)CCOc1cnc(N2CCC(c3nc4c(c(C5CCC(F)(F)CC5)c3[C@@H](F)c3ccc(C(F)(F)F)cc3)[C@@H](O)CC(C)(C)C4)CC2)nc1
InChIInChI=1S/C39H48F6N4O3/c1-36(2)19-28-31(29(50)20-36)30(23-9-13-38(41,42)14-10-23)32(33(40)24-5-7-26(8-6-24)39(43,44)45)34(48-28)25-11-16-49(17-12-25)35-46-21-27(22-47-35)52-18-15-37(3,4)51/h5-8,21-23,25,29,33,50-51H,9-20H2,1-4H3/t29-,33-/m0/s1
InChIKeyXVUDQBUEUFZZQH-ZQAZVOLISA-N
XLogP9.17
TPSA91.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.83
LogP ≤ 59.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol?
The IUPAC name of (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol (CID 71656881) is (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol.
What is the SMILES notation for (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol?
The canonical SMILES for (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol is CC(C)(O)CCOc1cnc(N2CCC(c3nc4c(c(C5CCC(F)(F)CC5)c3[C@@H](F)c3ccc(C(F)(F)F)cc3)[C@@H](O)CC(C)(C)C4)CC2)nc1.
What is the InChIKey of (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol?
The InChIKey is XVUDQBUEUFZZQH-ZQAZVOLISA-N. The full InChI is InChI=1S/C39H48F6N4O3/c1-36(2)19-28-31(29(50)20-36)30(23-9-13-38(41,42)14-10-23)32(33(40)24-5-7-26(8-6-24)39(43,44)45)34(48-28)25-11-16-49(17-12-25)35-46-21-27(22-47-35)52-18-15-37(3,4)51/h5-8,21-23,25,29,33,50-51H,9-20H2,1-4H3/t29-,33-/m0/s1.
What are the key properties of (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol?
(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol has a molecular weight of 734.83 g/mol, XLogP of 9.17, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-[1-[5-(3-hydroxy-3-methylbutoxy)pyrimidin-2-yl]piperidin-4-yl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol is sourced from PubChem (CID 71656881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).